MMsINC Database Search


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MMsINC code: MMs01035926

Type: Neutral
Formula: C₂₁H₁₉NO₄S₂

SMILES:

s1c-2c(cc1C(=O)N(CC)c1ccc(OC)cc1)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C21H19NO4S2/c1-3-22(15-8-10-16(26-2)11-9-15)21(23)18-12-14-13-28(24,25)19-7-5-4-6-17(19)20(14)27-18/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.997 kcal/mol

Physical Properties
Molecular Weight: 413.518 g/mol	logS: -6.09141	SlogP: 4.6441	Reactive groups: 0

Topological Properties
Globularity: 0.0194238	Sterimol/B1: 2.10598	Sterimol/B2: 3.08041	Sterimol/B3: 4.60768
Sterimol/B4: 6.98458	Sterimol/L: 19.6446

Surface and Volume Properties
Accessible surface: 618.745	Positive charged surface: 351.658	Negative charged surface: 267.087	Volume: 361.25
Hydrophobic surface: 497.494	Hydrophilic surface: 121.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.